MassBank Record: WA002766



 6-Mercaptopurine; LC-ESI-Q; MS; NEG; 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002766
RECORD_TITLE: 6-Mercaptopurine; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: 6-Mercaptopurine CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H4N4S CH$EXACT_MASS: 152.01567 CH$SMILES: Sc(n2)c(n1)c(nc2)nc1 CH$IUPAC: InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 50-44-2
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 2.670 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udr-1900000000-8dd3a29923baa7417310 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 80 8 8 85 20 20 89 16 16 90 16 16 91 184 184 92 43 43 97 94 94 101 16 16 102 20 20 103 8 8 113 16 16 114 43 43 116 8 8 118 16 16 119 118 118 121 8 8 128 12 12 130 20 20 131 12 12 132 8 8 135 8 8 137 611 611 138 47 47 143 12 12 145 8 8 146 24 24 151 999 999 152 63 63 153 74 74 154 24 24 155 43 43 159 12 12 160 24 24 161 31 31 167 67 67 170 12 12 //